Try beta.chemspider
- Double-bond stereo
6-Hydroxy-5,9-dimethyl-7-oxo-1-[(2E)-4-oxo-2-penten-2-yl]-8-(pyruvoylamino)-7H-naphtho[2,1-d][1,3]dioxin-10-yl acetate
Cc1c(c2c(=C(C(=C(C2=O)NC(=O)C(=O)C)C)OC(=O)C)c3=C(OCOc13)/C(=C/C(=O)C)/C)O
InChI=1S/C24H23NO9/c1-9(7-10(2)26)21-17-15-16(19(29)12(4)22(17)33-8-32-21)20(30)18(25-24(31)13(5)27)11(3)23(15)34-14(6)28/h7,29H,8H2,1-6H3,(H,25,31)/b9-7+
HPPCQOVVWQZCQG-VQHVLOKHSA-N
CSID:4948997, http://www.chemspider.com/Chemical-Structure.4948997.html (accessed 15:38, May 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.16 (Adapted Stein & Brown method) Melting Pt (deg C): 297.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-019 (Modified Grain method) Subcooled liquid VP: 3.54E-016 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8860 log Kow used: -1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9995.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.245E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.05 (KowWin est) Log Kaw used: -20.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3861 Biowin2 (Non-Linear Model) : 0.0284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3454 (weeks-months) Biowin4 (Primary Survey Model) : 3.6704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2138 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3964 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.72E-014 Pa (3.54E-016 mm Hg) Log Koa (Koawin est ): 19.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E+007 Octanol/air (Koa) model: 8.59E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 468.5386 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.436 Min Ozone Reaction: OVERALL Ozone Rate Constant = 62.528755 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.392 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.346E-001 L/mol-sec Kb Half-Life at pH 8: 59.577 days Kb Half-Life at pH 7: 1.631 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.05 (estimated) Volatilization from Water: Henry LC: 6.23E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.036E+019 hours (8.484E+017 days) Half-Life from Model Lake : 2.221E+020 hours (9.255E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.9e-006 0.244 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight